REMARK Name = BDB019522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.131 2.709 0.222 0.00 0.00 -0.222 N ATOM 2 C LIG 1 0.135 1.356 0.263 0.00 0.00 +0.075 A ATOM 3 C LIG 1 -1.112 0.708 0.235 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -1.105 -0.707 0.292 0.00 0.00 +0.048 A ATOM 5 C LIG 1 0.106 -1.421 0.314 0.00 0.00 +0.040 A ATOM 6 C LIG 1 1.343 -0.771 0.326 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -2.123 1.727 0.103 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -3.595 1.554 -0.032 0.00 0.00 +0.046 C ATOM 9 C LIG 1 1.349 0.637 0.315 0.00 0.00 +0.054 A ATOM 10 C LIG 1 -1.471 2.945 0.094 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 2.570 -1.509 0.355 0.00 0.00 -0.320 N ATOM 12 C LIG 1 2.695 -2.717 1.060 0.00 0.00 +0.109 A ATOM 13 C LIG 1 3.849 -3.413 1.084 0.00 0.00 +0.105 A ATOM 14 N LIG 1 4.988 -2.971 0.402 0.00 0.00 -0.337 N ATOM 15 C LIG 1 4.869 -1.769 -0.305 0.00 0.00 +0.105 A ATOM 16 C LIG 1 3.717 -1.071 -0.328 0.00 0.00 +0.109 A BRANCH 14 17 ATOM 17 C LIG 1 6.260 -3.712 0.425 0.00 0.00 +0.208 C BRANCH 17 18 ATOM 18 N LIG 1 6.899 -4.158 -0.829 0.00 0.00 -0.291 NA ATOM 19 C LIG 1 6.002 -5.053 -1.560 0.00 0.00 +0.106 C ATOM 20 C LIG 1 8.168 -4.826 -0.546 0.00 0.00 +0.106 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 21 ATOM 21 C LIG 1 -2.344 -1.504 0.325 0.00 0.00 +0.245 C ATOM 22 N LIG 1 -3.135 -1.302 1.429 0.00 0.00 -0.307 N ATOM 23 H LIG 1 -2.855 -0.631 2.137 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -2.567 -2.322 -0.557 0.00 0.00 -0.270 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.328 -2.078 1.687 0.00 0.00 +0.145 C BRANCH 25 26 ATOM 26 C LIG 1 -5.534 -1.209 1.496 0.00 0.00 +0.037 A ATOM 27 C LIG 1 -5.853 -0.316 2.658 0.00 0.00 +0.254 A ATOM 28 O LIG 1 -5.143 -0.270 3.659 0.00 0.00 -0.268 OA ATOM 29 N LIG 1 -6.971 0.469 2.543 0.00 0.00 -0.326 N ATOM 30 H LIG 1 -7.167 1.063 3.339 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 -7.792 0.496 1.444 0.00 0.00 +0.016 A ATOM 32 C LIG 1 -8.966 1.423 1.489 0.00 0.00 +0.063 C ATOM 33 C LIG 1 -7.507 -0.296 0.400 0.00 0.00 +0.024 A ATOM 34 C LIG 1 -6.350 -1.180 0.418 0.00 0.00 -0.039 A ATOM 35 C LIG 1 -6.168 -1.994 -0.834 0.00 0.00 +0.044 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 4 21 BRANCH 1 36 ATOM 36 S LIG 1 1.052 3.932 0.070 0.00 0.00 +0.061 S ATOM 37 O LIG 1 2.062 3.574 1.048 0.00 0.00 -0.152 OA ATOM 38 O LIG 1 0.323 5.184 0.169 0.00 0.00 -0.152 OA BRANCH 36 39 ATOM 39 C LIG 1 1.808 3.874 -1.582 0.00 0.00 +0.112 C ATOM 40 C LIG 1 0.959 4.484 -2.679 0.00 0.00 +0.034 C ATOM 41 C LIG 1 1.150 2.995 -2.621 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 42 C LIG 1 3.289 4.080 -1.556 0.00 0.00 +0.058 C BRANCH 42 44 ATOM 43 C LIG 1 4.393 5.854 -0.162 0.00 0.00 +0.004 C ATOM 44 C LIG 1 3.729 5.489 -1.266 0.00 0.00 -0.032 C ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 1 36 TORSDOF 10